8DSR

Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7 in complex with UCB7362

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	54.710, 61.430, 143.980
Unit cell angles	90.00, 90.77, 90.00

Refinement procedure

Resolution	47.990 - 2.850
R-factor	0.2385
Rwork	0.234
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure 7ry7 minus pro domain
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19 dev 4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.920
High resolution limit [Å]	2.850	12.750	2.850
Rmerge	0.069	0.030	0.562
Rmeas	0.082	0.036	0.656
Number of reflections	22559	269	1685
<I/σ(I)>	12.66	30.94	2.11
Completeness [%]	99.6	94.4	99.8
Redundancy	3.683	3.119	3.797
CC(1/2)	0.998	0.997	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.4	290	RigakuReagents JCSG A7 optimization screen: 100mM Tris HCl / NaOH pH 9.4, 17.86% PEG 8000: PlfaA.17789.b.HE11.PD38363 at 11.4mg/ml: cryo: 20% EG: tray: 3908603 D3: puck qpu2-2